3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione

C26H35NO4S2 — CID 54423305

IUPAC3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione
SMILESCc1cc(SC2C(=O)CC(CCc3ccc(CO)s3)(C(C)C)OC2=O)c(C(C)(C)C)cc1N
InChIInChI=1S/C26H35NO4S2/c1-15(2)26(10-9-17-7-8-18(14-28)32-17)13-21(29)23(24(30)31-26)33-22-11-16(3)20(27)12-19(22)25(4,5)6/h7-8,11-12,15,23,28H,9-10,13-14,27H2,1-6H3
InChIKeyWCHXTMMIOJJXAI-UHFFFAOYSA-N
MW489.70 g/mol
LogP5.43
Rot. Bonds7

About 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione

3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione (PubChem CID 54423305) has the molecular formula C26H35NO4S2 and a molecular weight of 489.70 g/mol. Its IUPAC name is 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione.

Molecular Properties

Compound Name3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione
PubChem CID54423305
Molecular FormulaC26H35NO4S2
Molecular Weight489.70 g/mol
Exact Mass489.20
IUPAC Name3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione
SMILESCc1cc(SC2C(=O)CC(CCc3ccc(CO)s3)(C(C)C)OC2=O)c(C(C)(C)C)cc1N
InChIInChI=1S/C26H35NO4S2/c1-15(2)26(10-9-17-7-8-18(14-28)32-17)13-21(29)23(24(30)31-26)33-22-11-16(3)20(27)12-19(22)25(4,5)6/h7-8,11-12,15,23,28H,9-10,13-14,27H2,1-6H3
InChIKeyWCHXTMMIOJJXAI-UHFFFAOYSA-N
XLogP5.43
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.70
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-[2-(4-aminophenyl)ethyl]-3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl}-4-hydroxy-6-(propan-2-yl)-5,6-dihydro-2H-pyran-2-one
CID 54503375
(S)-6-[2-(4-Amino-phenyl)-ethyl]-3-(2-tert-butyl-4-hydroxymethyl-5-methyl-phenylsulfanyl)-4-hydroxy-6-isopropyl-5,6-dihydro-pyran-2-one
CID 54503374
6-[2-(4-aminophenyl)ethyl]-3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl}-6-cyclohexyl-4-hydroxy-5,6-dihydro-2H-pyran-2-one
CID 53971203
6-[2-(4-aminophenyl)ethyl]-3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl}-4-hydroxy-6-(2-methylpropyl)-5,6-dihydro-2H-pyran-2-one
CID 91895587
(6R)-6-[2-(4-aminophenyl)ethyl]-3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl}-4-hydroxy-6-(propan-2-yl)-5,6-dihydro-2H-pyran-2-one
CID 91895592
3-(4-Amino-2-tert-butyl-5-methyl-phenylsulfanyl)-4-hydroxy-6-[2-(2-hydroxymethyl-thiophen-3-yl)-ethyl]-6-isopropyl-5,6-dihydro-pyran-2-one
CID 54677058
5-(4-amino-2-tert-butyl-5-methyl-phenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)-2-thienyl]ethyl]-2-isopropyl-3H-pyran-6-one
CID 54677068
3-(4-Amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-propan-2-yl-6-(2-thiophen-3-ylethyl)oxane-2,4-dione
CID 9912067
3-(4-Amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione
CID 9935284
3-(4-Amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-pentyloxane-2,4-dione
CID 53634535
3-(4-Amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclopentyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]oxane-2,4-dione
CID 53694004
3-(4-Amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-[3-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione
CID 53695783

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione?
The IUPAC name of 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione (CID 54423305) is 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione.
What is the SMILES notation for 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione?
The canonical SMILES for 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione is Cc1cc(SC2C(=O)CC(CCc3ccc(CO)s3)(C(C)C)OC2=O)c(C(C)(C)C)cc1N.
What is the InChIKey of 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione?
The InChIKey is WCHXTMMIOJJXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4S2/c1-15(2)26(10-9-17-7-8-18(14-28)32-17)13-21(29)23(24(30)31-26)33-22-11-16(3)20(27)12-19(22)25(4,5)6/h7-8,11-12,15,23,28H,9-10,13-14,27H2,1-6H3.
What are the key properties of 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione?
3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione has a molecular weight of 489.70 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione is sourced from PubChem (CID 54423305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).